E539-0209 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxobutanamide

E539-0209 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxobutanamide
E539-0209 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxobutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E539-0209
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxobutanamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

E539-0209

Molecular Formula

C24H30N2O4S (C24 H30 N2 O4 S)

Compound Name

N-[2-(3,4-diethoxyphenyl)ethyl]-4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxobutanamide

IUPAC name

N-[2-(34-diethoxyphenyl)ethyl]-4-(34-dihydro-2H-14-benzothiazin-4-yl)-4-oxobutanamide

SMILES

CCOc(ccc(CCNC(CCC(N1c(cccc2)c2SCC1)=O)=O)c1)c1OCC

InChI

InChI=1S/C24H30N2O4S/c1-3-29-20-10-9-18(17-21(20)30-4-2)13-14-25-23(27)11-12-24(28)26-15-16-31-22-8-6-5-7-19(22)26/h5-10,17H,3-4,11-16H2,1-2H3,(H,25,27)

InChI Key

DEYYVGZHESXZES-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14897110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.248

Distribution Coefficient, logD

2.248

Water Solubility, LogSw

-2.77

Polar Surface Area

53.757

Acid Dissociation Constant (pKa)

14.31

Base Dissociation Constant (pKb)

-0.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

E539-0209 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with E539-0209 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E539-0209?
Check Price and Availability of E539-0209, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E539-0209 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E539-0209
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E539-0209
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of E539-0209 available by request